N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide

C21H31N3O2 — CID 110813824

IUPACN-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CC(=O)N2CCCN(C(=O)NC3CCCC3)CC2)c(C)c1
InChIInChI=1S/C21H31N3O2/c1-16-8-9-18(17(2)14-16)15-20(25)23-10-5-11-24(13-12-23)21(26)22-19-6-3-4-7-19/h8-9,14,19H,3-7,10-13,15H2,1-2H3,(H,22,26)
InChIKeyNMLFQAVCTIRMLQ-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.03
Rot. Bonds3

About N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide

N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 110813824) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
PubChem CID110813824
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CC(=O)N2CCCN(C(=O)NC3CCCC3)CC2)c(C)c1
InChIInChI=1S/C21H31N3O2/c1-16-8-9-18(17(2)14-16)15-20(25)23-10-5-11-24(13-12-23)21(26)22-19-6-3-4-7-19/h8-9,14,19H,3-7,10-13,15H2,1-2H3,(H,22,26)
InChIKeyNMLFQAVCTIRMLQ-UHFFFAOYSA-N
XLogP3.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813819
N-cyclopentyl-4-[2-(2,4,6-trimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813845
N-cyclopentyl-4-[2-(2-methoxy-5-methylphenyl)acetyl]piperazine-1-carboxamide
CID 110812906
2-(2,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 95970810
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 110809402
N-cyclopentyl-4-(2,4-dimethylbenzoyl)piperazine-1-carboxamide
CID 110812326
N-cyclohexyl-2-(2,4-dimethylphenyl)acetamide
CID 56922648
N-cyclopentyl-4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811571
4-[2-(4-chlorophenyl)acetyl]-N-cyclopentyl-1,4-diazepane-1-carboxamide
CID 110811575
N-cyclopentyl-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813829
N-cyclopentyl-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 38217781
N-cyclopentyl-4-[3-(3-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810944

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide (CID 110813824) is N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide is Cc1ccc(CC(=O)N2CCCN(C(=O)NC3CCCC3)CC2)c(C)c1.
What is the InChIKey of N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide?
The InChIKey is NMLFQAVCTIRMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-8-9-18(17(2)14-16)15-20(25)23-10-5-11-24(13-12-23)21(26)22-19-6-3-4-7-19/h8-9,14,19H,3-7,10-13,15H2,1-2H3,(H,22,26).
What are the key properties of N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide?
N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).